2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H32F4O — CID 139869329

About 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869329) has the molecular formula C31H32F4O and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869329
• Molecular Formula: C31H32F4O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/COc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C31H32F4O/c1-3-5-17-36-27-16-14-22(29(33)31(27)35)10-9-21-13-15-26(30(34)28(21)32)25-12-11-23-18-20(6-4-2)7-8-24(23)19-25/h3-6,13-16,20,23-25H,7-8,11-12,17-19H2,1-2H3/b5-3+,6-4+
• InChIKey: NUWMFXCKELAHAL-GGWOSOGESA-N
• XLogP: 8.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869329) is 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/COc1ccc(C#Cc2ccc(C3CCC4CC(/C=C/C)CCC4C3)c(F)c2F)c(F)c1F.

What is the InChIKey of 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is NUWMFXCKELAHAL-GGWOSOGESA-N. The full InChI is InChI=1S/C31H32F4O/c1-3-5-17-36-27-16-14-22(29(33)31(27)35)10-9-21-13-15-26(30(34)28(21)32)25-12-11-23-18-20(6-4-2)7-8-24(23)19-25/h3-6,13-16,20,23-25H,7-8,11-12,17-19H2,1-2H3/b5-3+,6-4+.

What are the key properties of 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 496.59 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]ethynyl]-2,3-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).